Molecule

ID:39987

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄S
Molecular Mass
206.2675
Exact Mass
206.06261734
Charge
0
InChI
InChI=1S/C9H10N4S/c10-8-11-9(13-12-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKey
NQJATJCXKYZVEL-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]nc(n1)SCc1ccccc1
Isomeric Smiles
n1c(n[nH]c1N)SCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.373008
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6821456
LogD (pH = 7.4)
1.6787637
Log P
1.6828104
Molar Refractivity
60.2967
Polarizability
21.903147
Polar Surface Area
67.59
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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